GENERAL INFO

Title: 000108872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.166295896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8045 -1.5048 0.9480 1.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9062 -98.4217 -107.6761 1.3940 1.7137 0.9477

JOB |

Energies

Energy Value Units
SCF Done: -770.166308694 Eh
Zero-point correction 0.310335 Eh
Thermal correction to Energy 0.328167 Eh
Thermal correction to Enthalpy 0.329111 Eh
Thermal correction to Gibbs Free Energy 0.260876 Eh
Sum of electronic and zero-point Energies -769.855974 Eh
Sum of electronic and thermal Energies -769.838142 Eh
Sum of electronic and thermal Enthalpies -769.837198 Eh
Sum of electronic and thermal Free Energies -769.905433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8226 -0.8351 -1.5610 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2829 -99.9130 -106.2791 -2.0467 1.4594 3.4325

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